1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-ethyl-purine-2,6-dione CAS Name: 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butyl-2,6-dimethyl-benzyl)-7-ethyl-xanthine Formula: C27H32N4O2 MolecularWeight: 444.56858

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C(C=C(C=C4C)C(C)(C)C)C

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C(C=C(C=C4C)C(C)(C)C)C

InChI

InChI=1S/C27H32N4O2/c1-7-29-17-28-24-23(29)25(32)31(26(33)30(24)15-20-11-9-8-10-12-20)16-22-18(2)13-21(14-19(22)3)27(4,5)6/h8-14,17H,7,15-16H2,1-6H3